ContaminantDB: METHYL JASMONATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:16:02 UTC

Update Date

2016-11-09 01:09:46 UTC

Accession Number

CHEM006631

Identification

Common Name

METHYL JASMONATE

Class

Small Molecule

Description

A jasmonate ester that is the methyl ester of jasmonic acid.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-oxo-2-(2-Pentenyl)cyclopentaneacetic acid methyl ester	ChEBI
Methyl (-)-jasmonate	ChEBI
(-)-Methyl jasmonate	Kegg
3-oxo-2-(2-Pentenyl)cyclopentaneacetate methyl ester	Generator
Methyl (-)-jasmonic acid	Generator
(-)-Methyl jasmonic acid	Generator
Methyl jasmonic acid	Generator
(-)-Jasmonic acid methyl ester	HMDB
(3R,7R)-Methyl jasmonate	HMDB
FEMA 3410	HMDB
Jasmonic acid methyl ester	HMDB
Methyl (2-pent-2-enyl-3-oxo-1-cyclopentyl)acetate	HMDB
Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate	HMDB
Methyl cis-jasmonate	HMDB
Z-Methyl jasmonoate	HMDB
Methyl epijasmonate	MeSH, HMDB

Chemical Formula

C₁₃H₂₀O₃

Average Molecular Mass

224.296 g/mol

Monoisotopic Mass

224.141 g/mol

CAS Registry Number

1211-29-6

IUPAC Name

methyl 2-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetate

Traditional Name

(-)-methyl jasmonate

SMILES

CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O

InChI Identifier

InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1

InChI Key

GEWDNTWNSAZUDX-WQMVXFAESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Jasmonic acids

Alternative Parents

Substituents

Jasmonic acid
Methyl ester
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

methyl ester (CHEBI:15929 )
jasmonate ester (CHEBI:15929 )
Jasmonic acids (C11512 )
Jasmonic acids (LMFA02020010 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	2.62	ALOGPS
logP	2.56	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	63.33 m³·mol⁻¹	ChemAxon
Polarizability	25.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0036-6900000000-e2a3f1c368618b3e5f44	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aos-6900000000-0277b3467bce13283ff1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-00di-1190000000-943fc4cad10af285a2be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-002b-6910000000-b3add72153d54084414b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-002b-6910000000-b3add72153d54084414b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-002b-6910000000-f1bcd33a3f20473d55ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-1950000000-3c4a847eb81b54960c7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05rr-9710000000-500c8cdfcf8ef9dc46d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f9x-9100000000-6ebb500b1e7a59d8c7e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0490000000-c565f5ccca764f993aa0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-4980000000-9c08c7091ed7d3a39d47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-8900000000-0e54fbfd7224fd3d6d2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-8090000000-33319c51557d092716f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-9210000000-740f7074694405f5de2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-25e9eab4222f102fe057	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kea-2940000000-29e9828c7230abaacf6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053s-6900000000-04d6ddc8ffb62ec14cd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-057l-9100000000-f913cbf151b98b42e7a8	Spectrum